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BioLiP

PDB CCD ID: QSX
Number of entries in BioLiP: 1
Chemical formula: C27 H27 Cl N4 O3
InChI: InChI=1S/C27H27ClN4O3/c1-31-15-20-11-19(31)16-32(20)25(33)12-27(8-9-35-24-7-6-18(28)10-22(24)27)26(34)30-23-14-29-13-17-4-2-3-5-21(17)23/h2-7,10,13-14,19-20H,8-9,11-12,15-16H2,1H3,(H,30,34)/t19-,20-,27-/m0/s1
InChIKey: QQWBTWVCIPHEIH-OSOCVKALSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6
CACTVS 3.385CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56
ACDLabs 12.01CN1CC2CC1CN2C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7CN1CC2CC1CN2C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6
CACTVS 3.385CN1C[CH]2C[CH]1CN2C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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